REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIISRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.724 31.700 0.039 0.000 0.726 2 Q N 0.781 120.596 119.800 0.025 0.000 2.333 2 Q HA 0.543 4.883 4.340 -0.001 0.000 0.265 2 Q C -0.930 175.084 176.000 0.024 0.000 0.989 2 Q CA -0.746 55.070 55.803 0.021 0.000 0.842 2 Q CB 0.926 29.678 28.738 0.024 0.000 1.262 2 Q HN 0.290 nan 8.270 nan 0.000 0.451 3 I N 4.387 124.965 120.570 0.013 0.000 2.330 3 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 3 I C 0.730 176.844 176.117 -0.004 0.000 1.001 3 I CA -0.285 61.023 61.300 0.013 0.000 1.193 3 I CB 0.917 38.920 38.000 0.005 0.000 1.345 3 I HN 0.693 nan 8.210 nan 0.000 0.461 4 T N 4.209 118.771 114.554 0.012 0.000 2.849 4 T HA 0.516 4.866 4.350 -0.001 0.000 0.284 4 T C 0.699 175.348 174.700 -0.084 0.000 1.004 4 T CA -0.590 61.479 62.100 -0.052 0.000 1.021 4 T CB 1.449 70.343 68.868 0.043 0.000 1.013 4 T HN 0.450 nan 8.240 nan 0.000 0.527 5 L N 0.354 121.435 121.223 -0.236 0.000 2.928 5 L HA 0.315 4.655 4.340 -0.001 0.000 0.246 5 L C 1.134 177.920 176.870 -0.140 0.000 1.239 5 L CA -0.595 54.141 54.840 -0.173 0.000 1.035 5 L CB -0.364 41.579 42.059 -0.194 0.000 1.360 5 L HN 0.783 nan 8.230 nan 0.000 0.529 6 W N 1.084 122.379 121.300 -0.008 0.000 2.374 6 W HA -0.069 4.590 4.660 -0.001 0.000 0.288 6 W C 1.194 177.708 176.519 -0.010 0.000 1.218 6 W CA 0.554 57.893 57.345 -0.009 0.000 1.245 6 W CB 0.255 29.712 29.460 -0.005 0.000 1.126 6 W HN 0.020 nan 8.180 nan 0.000 0.545 7 K N -0.134 120.392 120.400 0.209 0.000 2.433 7 K HA 0.389 4.708 4.320 -0.001 0.000 0.252 7 K C -0.302 176.335 176.600 0.061 0.000 1.015 7 K CA -1.182 55.175 56.287 0.117 0.000 0.860 7 K CB 1.428 33.991 32.500 0.105 0.000 1.359 7 K HN -0.322 nan 8.250 nan 0.000 0.452 8 R N 2.320 122.843 120.500 0.039 0.000 2.538 8 R HA 0.040 4.379 4.340 -0.001 0.000 0.282 8 R C -1.955 174.356 176.300 0.017 0.000 1.009 8 R CA -0.987 55.124 56.100 0.018 0.000 1.063 8 R CB -0.208 30.099 30.300 0.012 0.000 0.945 8 R HN 0.298 nan 8.270 nan 0.000 0.414 9 P HA 0.090 nan 4.420 nan 0.000 0.252 9 P C -0.697 176.606 177.300 0.004 0.000 1.727 9 P CA 0.165 63.269 63.100 0.006 0.000 1.134 9 P CB 0.200 31.896 31.700 -0.006 0.000 1.876 10 L N 3.550 124.779 121.223 0.009 0.000 2.325 10 L HA 0.600 4.939 4.340 -0.001 0.000 0.279 10 L C 0.798 177.673 176.870 0.008 0.000 1.054 10 L CA -0.930 53.913 54.840 0.006 0.000 0.804 10 L CB 1.737 43.801 42.059 0.008 0.000 1.200 10 L HN 0.148 nan 8.230 nan 0.000 0.436 11 V N -1.133 118.785 119.914 0.006 0.000 3.159 11 V HA 0.606 4.725 4.120 -0.001 0.000 0.308 11 V C -0.334 175.764 176.094 0.007 0.000 1.190 11 V CA -0.603 61.702 62.300 0.009 0.000 1.037 11 V CB 1.937 33.765 31.823 0.008 0.000 1.060 11 V HN 0.649 nan 8.190 nan 0.000 0.437 12 T N 4.224 118.784 114.554 0.010 0.000 2.799 12 T HA 0.751 5.100 4.350 -0.001 0.000 0.286 12 T C -0.084 174.621 174.700 0.009 0.000 0.973 12 T CA -0.002 62.102 62.100 0.007 0.000 1.035 12 T CB 0.712 69.585 68.868 0.008 0.000 0.932 12 T HN 0.993 nan 8.240 nan 0.000 0.469 13 I N -0.301 120.271 120.570 0.004 0.000 3.002 13 I HA 0.879 5.049 4.170 -0.001 0.000 0.310 13 I C -0.903 175.213 176.117 -0.000 0.000 1.087 13 I CA -1.505 59.798 61.300 0.005 0.000 1.017 13 I CB 2.278 40.279 38.000 0.001 0.000 1.226 13 I HN 0.296 nan 8.210 nan 0.000 0.443 14 K N 4.493 124.893 120.400 0.000 0.000 2.394 14 K HA 0.715 5.034 4.320 -0.001 0.000 0.260 14 K C -1.658 174.936 176.600 -0.011 0.000 0.967 14 K CA -0.493 55.791 56.287 -0.005 0.000 0.855 14 K CB 1.371 33.870 32.500 -0.001 0.000 1.101 14 K HN 0.797 nan 8.250 nan 0.000 0.433 15 I N 2.865 123.422 120.570 -0.022 0.000 2.644 15 I HA 0.445 4.615 4.170 -0.001 0.000 0.291 15 I C 0.252 176.341 176.117 -0.047 0.000 1.180 15 I CA -0.024 61.256 61.300 -0.034 0.000 1.040 15 I CB 1.804 39.779 38.000 -0.040 0.000 1.255 15 I HN 0.828 nan 8.210 nan 0.000 0.422 16 G N 4.530 113.297 108.800 -0.054 0.000 2.258 16 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.274 16 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.274 16 G C 1.056 175.930 174.900 -0.043 0.000 1.021 16 G CA 0.560 45.623 45.100 -0.062 0.000 0.798 16 G HN 2.139 nan 8.290 nan 0.000 0.507 17 G N -1.844 106.938 108.800 -0.030 0.000 2.179 17 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.260 17 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.260 17 G C 0.228 175.115 174.900 -0.021 0.000 0.977 17 G CA 1.414 46.501 45.100 -0.022 0.000 0.641 17 G HN 1.956 nan 8.290 nan 0.000 0.533 18 Q N -0.429 119.356 119.800 -0.026 0.000 2.413 18 Q HA 0.807 5.147 4.340 -0.001 0.000 0.276 18 Q C -0.426 175.563 176.000 -0.019 0.000 1.099 18 Q CA -1.260 54.529 55.803 -0.022 0.000 0.814 18 Q CB 1.995 30.716 28.738 -0.027 0.000 1.379 18 Q HN 0.256 nan 8.270 nan 0.000 0.436 19 L N 1.572 122.786 121.223 -0.015 0.000 2.312 19 L HA 0.543 4.882 4.340 -0.001 0.000 0.281 19 L C -0.201 176.661 176.870 -0.013 0.000 1.070 19 L CA -0.350 54.483 54.840 -0.011 0.000 0.805 19 L CB 0.895 42.950 42.059 -0.007 0.000 1.174 19 L HN 0.596 nan 8.230 nan 0.000 0.434 20 K N 2.174 122.567 120.400 -0.011 0.000 2.508 20 K HA 0.335 4.655 4.320 -0.001 0.000 0.260 20 K C -1.254 175.341 176.600 -0.008 0.000 0.949 20 K CA -0.853 55.427 56.287 -0.012 0.000 0.834 20 K CB 2.886 35.375 32.500 -0.018 0.000 1.365 20 K HN 0.474 nan 8.250 nan 0.000 0.437 21 E N 1.361 121.557 120.200 -0.007 0.000 2.249 21 E HA 0.526 4.875 4.350 -0.001 0.000 0.280 21 E C -1.439 175.157 176.600 -0.006 0.000 1.016 21 E CA -0.444 55.953 56.400 -0.004 0.000 0.830 21 E CB 1.283 30.981 29.700 -0.003 0.000 1.081 21 E HN 0.633 nan 8.360 nan 0.000 0.395 22 A N 3.938 126.755 122.820 -0.005 0.000 2.515 22 A HA 0.528 4.848 4.320 -0.001 0.000 0.296 22 A C -1.723 175.858 177.584 -0.006 0.000 1.094 22 A CA -0.781 51.252 52.037 -0.007 0.000 0.718 22 A CB 1.376 20.372 19.000 -0.008 0.000 1.307 22 A HN 0.552 nan 8.150 nan 0.000 0.408 23 L N 1.265 122.483 121.223 -0.008 0.000 2.282 23 L HA 0.545 4.884 4.340 -0.001 0.000 0.288 23 L C -0.754 176.108 176.870 -0.012 0.000 1.033 23 L CA -0.292 54.542 54.840 -0.009 0.000 0.807 23 L CB 0.822 42.874 42.059 -0.011 0.000 1.209 23 L HN 0.591 nan 8.230 nan 0.000 0.423 24 L N 4.948 126.164 121.223 -0.013 0.000 2.385 24 L HA 0.259 4.599 4.340 -0.001 0.000 0.281 24 L C -0.478 176.380 176.870 -0.020 0.000 1.106 24 L CA 0.023 54.853 54.840 -0.017 0.000 0.856 24 L CB 0.294 42.342 42.059 -0.018 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 1.824 122.212 120.400 -0.020 0.000 2.454 25 D HA 0.116 4.755 4.640 -0.001 0.000 0.247 25 D C 1.128 177.415 176.300 -0.022 0.000 1.129 25 D CA -0.391 53.595 54.000 -0.023 0.000 0.877 25 D CB 1.512 42.299 40.800 -0.022 0.000 1.082 25 D HN 0.571 nan 8.370 nan 0.000 0.537 26 T N -0.222 114.318 114.554 -0.024 0.000 3.035 26 T HA 0.025 4.375 4.350 -0.001 0.000 0.268 26 T C 1.651 176.339 174.700 -0.021 0.000 1.109 26 T CA 0.654 62.742 62.100 -0.020 0.000 1.119 26 T CB 0.068 68.925 68.868 -0.019 0.000 0.900 26 T HN 0.304 nan 8.240 nan 0.000 0.503 27 G N 0.548 109.333 108.800 -0.026 0.000 3.088 27 G HA2 0.527 4.486 3.960 -0.001 0.000 0.212 27 G HA3 0.527 4.486 3.960 -0.001 0.000 0.212 27 G C 0.340 175.223 174.900 -0.028 0.000 1.173 27 G CA 0.005 45.088 45.100 -0.028 0.000 0.779 27 G HN 0.818 nan 8.290 nan 0.000 0.540 28 A N 0.137 122.943 122.820 -0.024 0.000 2.318 28 A HA 0.575 4.894 4.320 -0.001 0.000 0.324 28 A C 0.527 178.102 177.584 -0.015 0.000 1.170 28 A CA -0.530 51.493 52.037 -0.023 0.000 0.810 28 A CB 1.158 20.144 19.000 -0.022 0.000 1.198 28 A HN 0.024 nan 8.150 nan 0.000 0.484 29 D N 0.696 121.089 120.400 -0.012 0.000 2.123 29 D HA -0.000 4.639 4.640 -0.001 0.000 0.200 29 D C -0.185 176.117 176.300 0.003 0.000 0.976 29 D CA 1.524 55.522 54.000 -0.003 0.000 0.831 29 D CB 0.298 41.099 40.800 0.001 0.000 0.974 29 D HN 0.611 nan 8.370 nan 0.000 0.469 30 D N -0.336 120.067 120.400 0.004 0.000 2.671 30 D HA 0.193 4.833 4.640 -0.001 0.000 0.232 30 D C -0.508 175.797 176.300 0.010 0.000 1.114 30 D CA -0.306 53.702 54.000 0.013 0.000 0.858 30 D CB 2.199 43.014 40.800 0.025 0.000 1.544 30 D HN -0.226 nan 8.370 nan 0.000 0.471 31 T N 0.788 115.351 114.554 0.014 0.000 2.888 31 T HA 0.285 4.635 4.350 -0.001 0.000 0.301 31 T C 0.192 174.901 174.700 0.015 0.000 1.001 31 T CA -0.193 61.914 62.100 0.011 0.000 1.147 31 T CB 0.582 69.457 68.868 0.012 0.000 0.931 31 T HN 0.045 nan 8.240 nan 0.000 0.541 32 V N 5.204 125.122 119.914 0.005 0.000 2.531 32 V HA 0.512 4.632 4.120 -0.001 0.000 0.301 32 V C -0.431 175.661 176.094 -0.003 0.000 1.034 32 V CA -0.943 61.361 62.300 0.006 0.000 0.865 32 V CB 1.642 33.464 31.823 -0.000 0.000 0.995 32 V HN 0.700 nan 8.190 nan 0.000 0.424 33 I N 3.098 123.665 120.570 -0.005 0.000 2.646 33 I HA 0.446 4.615 4.170 -0.001 0.000 0.299 33 I C 0.542 176.646 176.117 -0.022 0.000 1.036 33 I CA -0.672 60.617 61.300 -0.018 0.000 1.074 33 I CB 2.221 40.203 38.000 -0.030 0.000 1.258 33 I HN 0.895 nan 8.210 nan 0.000 0.430 34 E N 4.075 124.260 120.200 -0.025 0.000 2.425 34 E HA 0.032 4.382 4.350 -0.001 0.000 0.258 34 E C -0.556 176.022 176.600 -0.037 0.000 1.151 34 E CA -0.503 55.881 56.400 -0.026 0.000 0.958 34 E CB 0.599 30.285 29.700 -0.024 0.000 0.968 34 E HN 0.316 nan 8.360 nan 0.000 0.451 35 E N 1.479 121.657 120.200 -0.037 0.000 2.652 35 E HA -0.028 4.321 4.350 -0.001 0.000 0.255 35 E C 0.140 176.705 176.600 -0.059 0.000 0.952 35 E CA 0.914 57.284 56.400 -0.049 0.000 0.947 35 E CB 0.055 29.729 29.700 -0.043 0.000 0.912 35 E HN 0.532 nan 8.360 nan 0.000 0.489 36 M N -0.713 118.838 119.600 -0.081 0.000 2.895 36 M HA 0.387 4.867 4.480 -0.001 0.000 0.271 36 M C -1.107 175.114 176.300 -0.131 0.000 1.174 36 M CA -0.858 54.386 55.300 -0.092 0.000 0.816 36 M CB 1.601 34.144 32.600 -0.096 0.000 1.647 36 M HN -0.003 nan 8.290 nan 0.000 0.506 37 S N 1.437 117.063 115.700 -0.124 0.000 2.541 37 S HA 0.858 5.328 4.470 -0.001 0.000 0.283 37 S C -0.756 173.710 174.600 -0.223 0.000 1.196 37 S CA -0.727 57.389 58.200 -0.141 0.000 1.062 37 S CB 0.987 64.143 63.200 -0.072 0.000 1.009 37 S HN 0.518 nan 8.310 nan 0.000 0.502 38 L N 3.228 124.248 121.223 -0.338 0.000 2.393 38 L HA 0.574 4.914 4.340 -0.001 0.000 0.260 38 L C -2.311 174.454 176.870 -0.176 0.000 1.002 38 L CA -2.160 52.427 54.840 -0.422 0.000 0.818 38 L CB 2.518 43.992 42.059 -0.975 0.000 1.369 38 L HN 0.435 nan 8.230 nan 0.000 0.412 39 P HA 0.445 nan 4.420 nan 0.000 0.279 39 P C -0.085 177.333 177.300 0.197 0.000 1.252 39 P CA 0.213 63.358 63.100 0.076 0.000 0.811 39 P CB 1.606 33.330 31.700 0.040 0.000 1.035 40 G N 0.955 109.882 108.800 0.212 0.000 2.685 40 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.387 40 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.387 40 G C -0.489 174.585 174.900 0.289 0.000 1.324 40 G CA -0.211 45.024 45.100 0.225 0.000 0.878 40 G HN 0.967 nan 8.290 nan 0.000 0.527 41 R N 0.011 120.614 120.500 0.172 0.000 2.577 41 R HA 0.782 5.122 4.340 -0.001 0.000 0.269 41 R C 0.379 176.706 176.300 0.046 0.000 1.084 41 R CA 0.250 56.383 56.100 0.056 0.000 1.163 41 R CB 0.695 30.970 30.300 -0.042 0.000 1.100 41 R HN 1.696 nan 8.270 nan 0.000 0.547 42 W N 0.064 121.212 121.300 -0.253 0.000 3.066 42 W HA 0.505 5.165 4.660 0.001 0.000 0.330 42 W C -1.827 174.537 176.519 -0.258 0.000 1.253 42 W CA -1.106 55.966 57.345 -0.455 0.000 1.187 42 W CB 0.771 29.604 29.460 -1.045 0.000 1.434 42 W HN 0.840 nan 8.180 nan 0.000 0.572 43 K N 1.500 121.911 120.400 0.019 0.000 2.469 43 K HA 0.632 4.951 4.320 -0.001 0.000 0.254 43 K C -2.873 173.858 176.600 0.218 0.000 0.939 43 K CA -1.747 54.498 56.287 -0.070 0.000 0.812 43 K CB 2.955 35.403 32.500 -0.087 0.000 1.301 43 K HN 0.045 nan 8.250 nan 0.000 0.433 44 P HA 0.117 nan 4.420 nan 0.000 0.274 44 P C -1.324 176.053 177.300 0.128 0.000 1.231 44 P CA -0.222 63.024 63.100 0.243 0.000 0.790 44 P CB 1.039 32.863 31.700 0.206 0.000 0.951 45 K N 1.494 121.965 120.400 0.119 0.000 2.568 45 K HA 0.484 4.803 4.320 -0.001 0.000 0.273 45 K C -1.308 175.356 176.600 0.106 0.000 0.951 45 K CA -0.741 55.603 56.287 0.095 0.000 0.854 45 K CB 1.544 34.099 32.500 0.091 0.000 1.424 45 K HN 0.298 nan 8.250 nan 0.000 0.427 46 M N 4.905 124.580 119.600 0.124 0.000 2.243 46 M HA 0.430 4.909 4.480 -0.001 0.000 0.324 46 M C -0.395 176.086 176.300 0.302 0.000 1.031 46 M CA -0.725 54.694 55.300 0.198 0.000 0.949 46 M CB 0.871 33.558 32.600 0.145 0.000 1.615 46 M HN 0.590 nan 8.290 nan 0.000 0.430 47 I N -0.110 120.619 120.570 0.266 0.000 2.569 47 I HA 1.026 5.196 4.170 -0.001 0.000 0.296 47 I C -0.152 175.849 176.117 -0.195 0.000 1.028 47 I CA -0.704 60.658 61.300 0.103 0.000 1.082 47 I CB 2.329 40.342 38.000 0.021 0.000 1.264 47 I HN 0.634 nan 8.210 nan 0.000 0.429 48 G N 2.362 110.708 108.800 -0.757 0.000 2.574 48 G HA2 0.830 4.789 3.960 -0.001 0.000 0.299 48 G HA3 0.830 4.789 3.960 -0.001 0.000 0.299 48 G C -0.856 173.641 174.900 -0.672 0.000 1.298 48 G CA -0.527 43.755 45.100 -1.363 0.000 0.952 48 G HN 1.118 nan 8.290 nan 0.000 0.477 49 G N -0.896 107.621 108.800 -0.471 0.000 2.677 49 G HA2 0.453 4.413 3.960 -0.001 0.000 0.283 49 G HA3 0.453 4.413 3.960 -0.001 0.000 0.283 49 G C -0.828 173.973 174.900 -0.166 0.000 1.221 49 G CA -0.918 44.034 45.100 -0.247 0.000 0.851 49 G HN 0.716 nan 8.290 nan 0.000 0.504 50 I N 1.868 122.377 120.570 -0.100 0.000 2.668 50 I HA 0.289 4.458 4.170 -0.001 0.000 0.285 50 I C 1.542 177.628 176.117 -0.051 0.000 1.168 50 I CA 2.064 63.328 61.300 -0.061 0.000 1.424 50 I CB 0.620 38.594 38.000 -0.044 0.000 1.377 50 I HN 1.229 nan 8.210 nan 0.000 0.560 51 G N 3.703 112.486 108.800 -0.027 0.000 2.232 51 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.226 51 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.226 51 G C 0.483 175.392 174.900 0.015 0.000 0.996 51 G CA -0.210 44.886 45.100 -0.007 0.000 0.626 51 G HN 1.500 nan 8.290 nan 0.000 0.509 52 G N -1.219 107.579 108.800 -0.003 0.000 2.342 52 G HA2 0.406 4.366 3.960 -0.001 0.000 0.220 52 G HA3 0.406 4.366 3.960 -0.001 0.000 0.220 52 G C -0.593 174.313 174.900 0.010 0.000 1.243 52 G CA -0.108 45.049 45.100 0.096 0.000 1.083 52 G HN 1.102 nan 8.290 nan 0.000 0.500 53 F N 0.695 120.648 119.950 0.005 0.000 2.523 53 F HA 0.850 5.376 4.527 -0.001 0.000 0.329 53 F C 0.979 176.783 175.800 0.007 0.000 1.061 53 F CA -0.441 57.563 58.000 0.007 0.000 0.967 53 F CB 1.840 40.845 39.000 0.008 0.000 1.218 53 F HN 0.663 nan 8.300 nan 0.000 0.480 54 I N -0.916 119.770 120.570 0.194 0.000 2.865 54 I HA 0.550 4.719 4.170 -0.001 0.000 0.302 54 I C -1.184 175.004 176.117 0.119 0.000 1.140 54 I CA -1.134 60.235 61.300 0.115 0.000 1.021 54 I CB 2.269 40.301 38.000 0.053 0.000 1.233 54 I HN 0.463 nan 8.210 nan 0.000 0.427 55 K N 4.260 124.710 120.400 0.084 0.000 2.201 55 K HA 0.674 4.993 4.320 -0.001 0.000 0.278 55 K C -0.802 175.829 176.600 0.052 0.000 1.027 55 K CA -0.537 55.795 56.287 0.076 0.000 0.909 55 K CB 1.461 33.998 32.500 0.062 0.000 1.062 55 K HN 0.688 nan 8.250 nan 0.000 0.465 56 V N 0.669 120.618 119.914 0.059 0.000 3.158 56 V HA 0.636 4.755 4.120 -0.001 0.000 0.311 56 V C -1.000 175.114 176.094 0.033 0.000 1.181 56 V CA -1.281 61.039 62.300 0.034 0.000 1.054 56 V CB 1.790 33.641 31.823 0.047 0.000 1.085 56 V HN 0.771 nan 8.190 nan 0.000 0.446 57 R N 1.254 121.742 120.500 -0.019 0.000 2.393 57 R HA 0.503 4.842 4.340 -0.001 0.000 0.310 57 R C -0.827 175.495 176.300 0.037 0.000 0.968 57 R CA -0.475 55.578 56.100 -0.078 0.000 0.867 57 R CB 1.944 31.935 30.300 -0.515 0.000 1.124 57 R HN 0.888 nan 8.270 nan 0.000 0.450 58 Q N 3.371 123.212 119.800 0.069 0.000 2.340 58 Q HA 0.234 4.573 4.340 -0.001 0.000 0.259 58 Q C -1.493 174.513 176.000 0.011 0.000 0.964 58 Q CA -0.479 55.375 55.803 0.085 0.000 0.900 58 Q CB 0.792 29.582 28.738 0.087 0.000 1.228 58 Q HN 0.504 nan 8.270 nan 0.000 0.449 59 Y N 2.228 122.602 120.300 0.122 0.000 2.352 59 Y HA 0.345 4.894 4.550 -0.001 0.000 0.339 59 Y C -0.070 175.877 175.900 0.079 0.000 0.992 59 Y CA -0.741 57.432 58.100 0.121 0.000 1.100 59 Y CB 1.529 40.041 38.460 0.087 0.000 1.192 59 Y HN 0.569 nan 8.280 nan 0.000 0.458 60 D N 1.788 122.310 120.400 0.203 0.000 2.326 60 D HA 0.208 4.848 4.640 -0.001 0.000 0.248 60 D C -0.506 175.864 176.300 0.117 0.000 1.001 60 D CA -0.475 53.602 54.000 0.128 0.000 0.961 60 D CB 1.279 42.128 40.800 0.083 0.000 1.183 60 D HN 0.582 nan 8.370 nan 0.000 0.502 61 Q N -0.132 119.717 119.800 0.080 0.000 2.452 61 Q HA -0.166 4.173 4.340 -0.001 0.000 0.318 61 Q C -0.595 175.442 176.000 0.063 0.000 1.386 61 Q CA 0.407 56.248 55.803 0.063 0.000 0.872 61 Q CB -0.949 27.823 28.738 0.057 0.000 1.151 61 Q HN 0.328 nan 8.270 nan 0.000 0.417 62 I N 1.082 121.687 120.570 0.058 0.000 2.412 62 I HA 0.383 4.553 4.170 -0.001 0.000 0.296 62 I C 0.814 176.944 176.117 0.022 0.000 0.987 62 I CA -0.800 60.522 61.300 0.036 0.000 1.180 62 I CB 1.351 39.366 38.000 0.025 0.000 1.340 62 I HN 0.192 nan 8.210 nan 0.000 0.455 63 I N 6.694 127.272 120.570 0.013 0.000 2.395 63 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 63 I C -0.060 176.060 176.117 0.005 0.000 1.023 63 I CA -0.153 61.154 61.300 0.012 0.000 1.350 63 I CB 0.840 38.847 38.000 0.012 0.000 1.409 63 I HN 0.308 nan 8.210 nan 0.000 0.507 64 I N 5.905 126.482 120.570 0.011 0.000 2.499 64 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 64 I C -0.179 175.950 176.117 0.020 0.000 1.048 64 I CA -0.656 60.648 61.300 0.008 0.000 1.062 64 I CB 2.082 40.085 38.000 0.005 0.000 1.238 64 I HN 0.541 nan 8.210 nan 0.000 0.426 65 E N 7.642 127.854 120.200 0.019 0.000 2.146 65 E HA 0.457 4.806 4.350 -0.001 0.000 0.282 65 E C -1.522 175.102 176.600 0.040 0.000 0.989 65 E CA -0.436 55.984 56.400 0.033 0.000 0.799 65 E CB 1.972 31.685 29.700 0.022 0.000 1.088 65 E HN 0.589 nan 8.360 nan 0.000 0.397 66 I N 2.949 123.560 120.570 0.069 0.000 2.500 66 I HA 0.328 4.497 4.170 -0.001 0.000 0.286 66 I C -0.222 175.981 176.117 0.144 0.000 1.063 66 I CA -0.065 61.274 61.300 0.066 0.000 1.062 66 I CB 1.092 39.107 38.000 0.025 0.000 1.223 66 I HN 0.698 nan 8.210 nan 0.000 0.435 67 A N 4.629 127.524 122.820 0.124 0.000 2.791 67 A HA -0.074 4.245 4.320 -0.001 0.000 0.292 67 A C 1.513 179.230 177.584 0.221 0.000 1.487 67 A CA 1.387 53.530 52.037 0.177 0.000 0.760 67 A CB -2.147 16.970 19.000 0.196 0.000 1.031 67 A HN 2.367 nan 8.150 nan 0.000 0.503 68 G N -2.316 106.539 108.800 0.092 0.000 2.304 68 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.252 68 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.252 68 G C 0.039 174.896 174.900 -0.072 0.000 1.014 68 G CA 1.150 46.232 45.100 -0.031 0.000 0.619 68 G HN 1.844 nan 8.290 nan 0.000 0.525 69 H N 0.772 119.843 119.070 0.002 0.000 2.525 69 H HA 0.573 5.128 4.556 -0.001 0.000 0.339 69 H C 0.444 175.773 175.328 0.002 0.000 1.109 69 H CA 0.398 56.448 56.048 0.002 0.000 1.352 69 H CB 1.227 30.991 29.762 0.003 0.000 1.461 69 H HN 0.542 nan 8.280 nan 0.000 0.533 70 K N 1.349 121.817 120.400 0.112 0.000 2.263 70 K HA 0.735 5.054 4.320 -0.001 0.000 0.272 70 K C -1.108 175.530 176.600 0.064 0.000 1.033 70 K CA -0.709 55.617 56.287 0.066 0.000 0.884 70 K CB 1.199 33.720 32.500 0.035 0.000 1.107 70 K HN 0.601 nan 8.250 nan 0.000 0.460 71 A N 4.224 127.074 122.820 0.050 0.000 2.380 71 A HA 0.766 5.086 4.320 -0.001 0.000 0.315 71 A C -1.260 176.340 177.584 0.027 0.000 1.101 71 A CA -1.054 51.004 52.037 0.036 0.000 0.771 71 A CB 0.893 19.907 19.000 0.025 0.000 1.287 71 A HN 0.921 nan 8.150 nan 0.000 0.436 72 I N 0.698 121.283 120.570 0.025 0.000 2.509 72 I HA 0.781 4.951 4.170 -0.001 0.000 0.293 72 I C 0.164 176.297 176.117 0.026 0.000 1.020 72 I CA 0.088 61.404 61.300 0.025 0.000 1.088 72 I CB 1.993 40.009 38.000 0.026 0.000 1.267 72 I HN 0.957 nan 8.210 nan 0.000 0.430 73 G N 3.744 112.563 108.800 0.031 0.000 2.490 73 G HA2 0.323 4.282 3.960 -0.001 0.000 0.308 73 G HA3 0.323 4.282 3.960 -0.001 0.000 0.308 73 G C -1.433 173.496 174.900 0.049 0.000 1.286 73 G CA -0.516 44.605 45.100 0.034 0.000 0.825 73 G HN 0.458 nan 8.290 nan 0.000 0.479 74 T N 0.113 114.698 114.554 0.053 0.000 2.889 74 T HA 0.572 4.921 4.350 -0.001 0.000 0.291 74 T C -0.371 174.374 174.700 0.075 0.000 0.995 74 T CA -0.098 62.047 62.100 0.075 0.000 1.092 74 T CB 1.449 70.357 68.868 0.068 0.000 0.954 74 T HN 0.524 nan 8.240 nan 0.000 0.506 75 V N 4.522 124.503 119.914 0.111 0.000 2.638 75 V HA 0.444 4.564 4.120 -0.001 0.000 0.306 75 V C -0.432 175.752 176.094 0.150 0.000 1.052 75 V CA -0.896 61.461 62.300 0.095 0.000 0.885 75 V CB 1.757 33.611 31.823 0.051 0.000 0.999 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 4.923 126.207 121.223 0.102 0.000 2.295 76 L HA 0.673 5.012 4.340 -0.001 0.000 0.285 76 L C -0.659 176.260 176.870 0.082 0.000 1.035 76 L CA -0.778 54.127 54.840 0.108 0.000 0.806 76 L CB 1.805 43.906 42.059 0.069 0.000 1.214 76 L HN 0.341 nan 8.230 nan 0.000 0.426 77 V N 2.280 122.253 119.914 0.099 0.000 2.448 77 V HA 0.919 5.038 4.120 -0.001 0.000 0.295 77 V C 0.396 176.492 176.094 0.003 0.000 1.025 77 V CA -0.237 62.085 62.300 0.037 0.000 0.859 77 V CB 1.312 33.157 31.823 0.036 0.000 0.988 77 V HN 1.011 nan 8.190 nan 0.000 0.431 78 G N 4.923 113.718 108.800 -0.009 0.000 2.428 78 G HA2 0.469 4.429 3.960 -0.001 0.000 0.304 78 G HA3 0.469 4.429 3.960 -0.001 0.000 0.304 78 G C -3.112 171.781 174.900 -0.012 0.000 1.303 78 G CA -0.580 44.511 45.100 -0.014 0.000 0.825 78 G HN 0.391 nan 8.290 nan 0.000 0.484 79 P HA 0.166 nan 4.420 nan 0.000 0.231 79 P C 0.186 177.483 177.300 -0.005 0.000 1.756 79 P CA 0.387 63.484 63.100 -0.006 0.000 0.990 79 P CB -0.194 31.505 31.700 -0.001 0.000 1.973 80 T N 2.047 116.596 114.554 -0.008 0.000 2.889 80 T HA 0.286 4.635 4.350 -0.001 0.000 0.291 80 T C -0.848 173.845 174.700 -0.011 0.000 0.995 80 T CA -1.840 60.254 62.100 -0.010 0.000 1.092 80 T CB 0.688 69.549 68.868 -0.012 0.000 0.954 80 T HN 0.104 nan 8.240 nan 0.000 0.506 81 P HA 0.126 nan 4.420 nan 0.000 0.225 81 P C -0.165 177.128 177.300 -0.012 0.000 1.156 81 P CA 0.365 63.459 63.100 -0.011 0.000 0.787 81 P CB 0.284 31.977 31.700 -0.011 0.000 0.802 82 V N 0.523 120.429 119.914 -0.013 0.000 2.971 82 V HA 0.252 4.371 4.120 -0.001 0.000 0.309 82 V C -0.434 175.651 176.094 -0.014 0.000 1.130 82 V CA -0.993 61.299 62.300 -0.013 0.000 0.964 82 V CB 2.191 34.007 31.823 -0.013 0.000 1.029 82 V HN -0.087 nan 8.190 nan 0.000 0.427 83 N N 3.252 121.944 118.700 -0.013 0.000 2.470 83 N HA 0.517 5.256 4.740 -0.001 0.000 0.268 83 N C -0.830 174.673 175.510 -0.013 0.000 1.136 83 N CA 0.078 53.120 53.050 -0.013 0.000 0.961 83 N CB 1.336 39.815 38.487 -0.014 0.000 1.067 83 N HN 0.535 nan 8.380 nan 0.000 0.468 84 I N 3.001 123.563 120.570 -0.012 0.000 2.436 84 I HA 0.292 4.462 4.170 -0.001 0.000 0.289 84 I C -0.296 175.815 176.117 -0.011 0.000 1.010 84 I CA -0.741 60.551 61.300 -0.013 0.000 1.098 84 I CB 1.731 39.721 38.000 -0.016 0.000 1.266 84 I HN 0.158 nan 8.210 nan 0.000 0.434 85 I N 5.603 126.166 120.570 -0.012 0.000 2.297 85 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 85 I C 0.808 176.918 176.117 -0.012 0.000 1.033 85 I CA 0.133 61.426 61.300 -0.011 0.000 1.253 85 I CB 0.916 38.908 38.000 -0.013 0.000 1.396 85 I HN 0.633 nan 8.210 nan 0.000 0.476 86 S N 7.054 122.748 115.700 -0.009 0.000 2.666 86 S HA 0.460 4.930 4.470 -0.001 0.000 0.279 86 S C 1.237 175.831 174.600 -0.009 0.000 1.149 86 S CA -0.638 57.556 58.200 -0.009 0.000 1.020 86 S CB 1.353 64.550 63.200 -0.005 0.000 1.127 86 S HN 0.569 nan 8.310 nan 0.000 0.537 87 R N 0.408 120.903 120.500 -0.008 0.000 2.120 87 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 87 R C 2.144 178.442 176.300 -0.004 0.000 1.123 87 R CA 1.526 57.621 56.100 -0.007 0.000 0.975 87 R CB -0.895 29.402 30.300 -0.004 0.000 0.866 87 R HN 0.804 nan 8.270 nan 0.000 0.446 88 N N 0.795 119.496 118.700 0.001 0.000 2.137 88 N HA -0.199 4.540 4.740 -0.001 0.000 0.190 88 N C 1.476 176.988 175.510 0.004 0.000 1.017 88 N CA 1.120 54.174 53.050 0.006 0.000 0.859 88 N CB 0.028 38.523 38.487 0.014 0.000 1.002 88 N HN 0.128 nan 8.380 nan 0.000 0.428 89 L N -0.461 120.761 121.223 -0.001 0.000 2.316 89 L HA 0.315 4.654 4.340 -0.001 0.000 0.207 89 L C 1.751 178.609 176.870 -0.020 0.000 1.070 89 L CA 0.486 55.322 54.840 -0.006 0.000 0.820 89 L CB -0.184 41.872 42.059 -0.005 0.000 0.992 89 L HN 0.182 nan 8.230 nan 0.000 0.466 90 L N -0.397 120.812 121.223 -0.024 0.000 2.127 90 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 90 L C 2.456 179.304 176.870 -0.037 0.000 1.089 90 L CA 1.821 56.639 54.840 -0.037 0.000 0.757 90 L CB -1.148 40.893 42.059 -0.029 0.000 0.899 90 L HN 0.487 nan 8.230 nan 0.000 0.434 91 T N -3.926 110.615 114.554 -0.022 0.000 2.821 91 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 91 T C 1.805 176.494 174.700 -0.019 0.000 1.046 91 T CA 0.645 62.735 62.100 -0.017 0.000 1.139 91 T CB -0.189 68.675 68.868 -0.007 0.000 0.871 91 T HN 0.240 nan 8.240 nan 0.000 0.454 92 Q N 1.387 121.176 119.800 -0.017 0.000 2.291 92 Q HA 0.107 4.447 4.340 -0.001 0.000 0.205 92 Q C 2.331 178.317 176.000 -0.024 0.000 0.970 92 Q CA 1.011 56.808 55.803 -0.010 0.000 0.876 92 Q CB -0.456 28.282 28.738 0.000 0.000 0.935 92 Q HN 0.900 nan 8.270 nan 0.000 0.455 93 I N -4.395 116.133 120.570 -0.071 0.000 3.928 93 I HA 0.399 4.568 4.170 -0.001 0.000 0.335 93 I C 0.798 176.835 176.117 -0.133 0.000 1.325 93 I CA 0.436 61.640 61.300 -0.160 0.000 1.107 93 I CB -0.031 37.767 38.000 -0.336 0.000 1.014 93 I HN 0.092 nan 8.210 nan 0.000 0.400 94 G N 1.907 110.668 108.800 -0.065 0.000 2.176 94 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.252 94 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.252 94 G C 0.387 175.260 174.900 -0.045 0.000 1.024 94 G CA 0.082 45.158 45.100 -0.040 0.000 0.755 94 G HN 0.945 nan 8.290 nan 0.000 0.507 95 A N 0.125 122.910 122.820 -0.057 0.000 2.440 95 A HA 0.759 5.079 4.320 -0.001 0.000 0.251 95 A C 0.849 178.419 177.584 -0.023 0.000 1.089 95 A CA 1.225 53.234 52.037 -0.046 0.000 0.779 95 A CB 0.413 19.382 19.000 -0.052 0.000 1.022 95 A HN 1.933 nan 8.150 nan 0.000 0.492 96 T N 0.225 114.771 114.554 -0.013 0.000 2.903 96 T HA 0.624 4.973 4.350 -0.001 0.000 0.299 96 T C -0.599 174.110 174.700 0.016 0.000 1.093 96 T CA -0.707 61.393 62.100 0.000 0.000 1.002 96 T CB 0.955 69.821 68.868 -0.003 0.000 1.127 96 T HN 0.483 nan 8.240 nan 0.000 0.488 97 L N 2.124 123.371 121.223 0.041 0.000 2.289 97 L HA 0.571 4.911 4.340 -0.001 0.000 0.285 97 L C -0.720 176.224 176.870 0.122 0.000 1.049 97 L CA -0.736 54.155 54.840 0.085 0.000 0.804 97 L CB 1.059 43.187 42.059 0.115 0.000 1.195 97 L HN 0.775 nan 8.230 nan 0.000 0.428 98 N N 3.771 122.557 118.700 0.144 0.000 2.249 98 N HA 0.742 5.481 4.740 -0.001 0.000 0.296 98 N C -1.202 174.451 175.510 0.239 0.000 1.051 98 N CA -0.407 52.702 53.050 0.100 0.000 0.815 98 N CB 2.022 40.520 38.487 0.018 0.000 1.487 98 N HN 0.365 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574